MMsINC Database Search


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MMsINC code: MMs02835166

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OCCCCCC)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C21H23NO3S/c1-2-3-4-8-14-25-19-11-9-10-18(15-19)16-21(17-22)26(23,24)20-12-6-5-7-13-20/h5-7,9-13,15-16H,2-4,8,14H2,1H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2814 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.36723	SlogP: 4.98408	Reactive groups: 0

Topological Properties
Globularity: 0.0411667	Sterimol/B1: 3.90156	Sterimol/B2: 4.21018	Sterimol/B3: 4.30029
Sterimol/B4: 8.54461	Sterimol/L: 18.6596

Surface and Volume Properties
Accessible surface: 680.633	Positive charged surface: 395.679	Negative charged surface: 284.954	Volume: 360.875
Hydrophobic surface: 547.956	Hydrophilic surface: 132.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.